Detailed information for compound 428882

Basic information

Technical information
  • TDR Targets ID: 428882
  • Name: N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[ [(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl )phenyl]ethyl]amino]propyl]phenyl]acetamide
  • MW: 476.607 | Formula: C29H36N2O4
  • H donors: 5 H acceptors: 4 LogP: 3.78 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cc(ccc1O)[C@H](CN[C@@H](Cc1cccc(c1)CC(=O)NCc1ccc(c(c1)C)C)C)O
  • InChi: 1S/C29H36N2O4/c1-19-7-8-24(11-20(19)2)16-31-29(35)14-23-6-4-5-22(13-23)12-21(3)30-17-28(34)25-9-10-27(33)26(15-25)18-32/h4-11,13,15,21,28,30,32-34H,12,14,16-18H2,1-3H3,(H,31,35)/t21-,28+/m1/s1
  • InChiKey: DPFWSIICNUMXEQ-PIKZIKFNSA-N  

Network

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Synonyms

  • N-[(3,4-dimethylphenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]ethanamide
  • N-(3,4-dimethylbenzyl)-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylol-phenyl)ethyl]amino]propyl]phenyl]acetamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0234 0.2611 0.2611
Brugia malayi Cytochrome P450 family protein 0.0081 0.0689 0.0689
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0823 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.0059 0.0059
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0321 0.3703 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0823 1 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.0059 0.0059
Loa Loa (eye worm) CYP4Cod1 0.0031 0.0059 0.0233
Loa Loa (eye worm) hypothetical protein 0.0227 0.2519 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0321 0.3703 0.3703
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0321 0.3703 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0321 0.3703 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0823 1 0.5
Leishmania major cytochrome p450-like protein 0.0031 0.0059 0.0059
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0321 0.3703 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0823 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0823 1 1
Trypanosoma brucei cytochrome P450, putative 0.0031 0.0059 0.0059
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0321 0.3703 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.0059 0.0059
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0059 0.0233
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0823 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0321 0.3703 1
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.0059 0.0059
Schistosoma mansoni dihydroorotate dehydrogenase 0.0823 1 1
Leishmania major dihydroorotate dehydrogenase 0.0823 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0823 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0823 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0823 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0081 0.0689 0.2735
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0321 0.3703 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0321 0.3703 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0823 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0321 0.3703 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0823 1 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.0321 0.3703 0.3703
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0234 0.2611 0.7051
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0059 0.0233
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0321 0.3703 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.228 0.9051
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0823 1 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0234 0.2611 0.7051
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0321 0.3703 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.5 Agonist potency at beta2 adrenoreceptor in guinea pig trachea model relative to salmeterol ChEMBL. 17498952
Log D = 2.2 Distribution coefficient, log D of the compound ChEMBL. 17498952
Papp (ADMET) 0 Permeability from apical to basolateral side of the Caco2 cell membrane at 25 uM in pH 7.4 ChEMBL. 17498952
t1/2 (ADMET) = 10 min Half life in human liver microsome at 1 uM ChEMBL. 17498952
Time (functional) = 4.6 hr Effect on guinea pig trachea model assessed as duration of musle tone ChEMBL. 17498952
Time (functional) = 4.6 hr Effect on guinea pig trachea model assessed as duration of musle tone ChEMBL. 17498952

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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